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PUBCHEM-ZINC00624500

 MMsINC code: MMs02714923
Type: Neutral
Formula: C13H10Br2N2O
SMILES:   Brc1cc(Br)c(nc1C)\N=C\c1ccccc1O
InChI:   InChI=1/C13H10Br2N2O/c1-8-10(14)6-11(15)13(17-8)16-7-9-4-2-3-5-12(9)18/h2-7,18H,1H3/b16-7+

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Potential Energy
Epot(MMFF94)=66.9207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.044 g/mol  logS: -4.49496  SlogP: 4.37122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00645679  Sterimol/B1: 2.11391  Sterimol/B2: 2.18389  Sterimol/B3: 2.50251
  Sterimol/B4: 7.6526  Sterimol/L: 15.6368 
 
 Surface and Volume Properties
  Accessible surface: 500.937  Positive charged surface: 223.869  Negative charged surface: 277.068  Volume: 265.875
  Hydrophobic surface: 445.88  Hydrophilic surface: 55.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.